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All Journal Lantanida Journal Biologica Samudra Narra J Narra X Journal Of Carbazon
Purnama, Agnia
Department Of Chemistry, Faculty Of Mathematics And Natural Sciences, Universitas Syiah Kuala, Banda Aceh, Indonesia
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Physics Public Health Veterinary

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Journal : Narra J

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Molecular docking of two cytotoxic compounds from Calotropis gigantea leaves against therapeutic molecular target of pancreatic cancer Agnia Purnama; Vivi Mardina; Kana Puspita; Intan Qanita; Diva R. Rizki; Kartini Hasballah; Mudassar Iqbal; Murniana Sarong
Narra J Vol. 1 No. 2 (2021): August 2021
Publisher : Narra Sains Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.52225/narraj.v1i2.37

Abstract

The utilization of natural compounds as therapeutic agents to treat pancreatic cancer has recently focused on natural drug research. Calotropis gigantea has long been believed to be a medicinal plant that helps in treating various diseases. The bioactive compounds 9-metoxipinoresinol and isoliquiritigenin isolated from C. gigantea leaves are proven to act as therapeutic agents by inhibiting the cancer cell growth of Panc-1 cells. This study aimed to screen the potential molecular inhibition mechanisms of 9-metoxipinoresinol and isoliquiritigenin against pancreatic cancer development in-silico. We analyzed the activity of the aforementioned two compounds as inhibitors of several proteins that play a role in the growth of pancreatic cancer cells, such as GCNT3, GOT1, c-Met, PPARγ, BUB1, and NF-κβ, through molecular docking investigation. Our data suggested that 9-metoxipinoresinol and isoliquiritigenin were able to have well interaction with the target proteins, in which the predicted affinity energy ranged between -6.8 and 8.7 kcal/mol. The docking scores of 9-metoxipinoresinol and isoliquiritigenin were higher than the standard drug used (gemcitabine). Based on the binding affinity energy, GCNT3 and BUB1 are potentially to be used as target molecules for cancer therapy using 9-metoxipinoresinol and isoliquiritigenin, respectively.
Molecular docking of two cytotoxic compounds from Calotropis gigantea leaves against therapeutic molecular target of pancreatic cancer Purnama, Agnia; Mardina, Vivi; Puspita, Kana; Qanita, Intan; Rizki, Diva R.; Hasballah, Kartini; Iqbal, Mudassar; Sarong, Murniana
Narra J Vol. 1 No. 2 (2021): August 2021
Publisher : Narra Sains Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.52225/narraj.v1i2.37

Abstract

The utilization of natural compounds as therapeutic agents to treat pancreatic cancer has recently focused on natural drug research. Calotropis gigantea has long been believed to be a medicinal plant that helps in treating various diseases. The bioactive compounds 9-metoxipinoresinol and isoliquiritigenin isolated from C. gigantea leaves are proven to act as therapeutic agents by inhibiting the cancer cell growth of Panc-1 cells. This study aimed to screen the potential molecular inhibition mechanisms of 9-metoxipinoresinol and isoliquiritigenin against pancreatic cancer development in-silico. We analyzed the activity of the aforementioned two compounds as inhibitors of several proteins that play a role in the growth of pancreatic cancer cells, such as GCNT3, GOT1, c-Met, PPARγ, BUB1, and NF-κβ, through molecular docking investigation. Our data suggested that 9-metoxipinoresinol and isoliquiritigenin were able to have well interaction with the target proteins, in which the predicted affinity energy ranged between -6.8 and 8.7 kcal/mol. The docking scores of 9-metoxipinoresinol and isoliquiritigenin were higher than the standard drug used (gemcitabine). Based on the binding affinity energy, GCNT3 and BUB1 are potentially to be used as target molecules for cancer therapy using 9-metoxipinoresinol and isoliquiritigenin, respectively.
Co-Authors Abdeen, Ziad Acharya, Yogesh Afifi, Muhammad Ridho Angelia, Cut Wulan Binawati Ginting Diva R. Rizki Diva R. Rizki Duta, Teuku F. Hamdiyati, Hamdiyati Henning B. Nielsen Intan Qanita Iqbal, Mudassar Kana Puspita Kannan Subbaram Kartini Hasballah Maghfirah, Ruhul Mardina, Vivi Marius Rademaker Mudassar Iqbal Murniana Sarong Mutia Farida, Mutia MZ, Kartika Nielsen, Henning B. Nurdin Nurdin Puspita, Kana Qanita, Intan Rademaker, Marius Rahmawati, Erda Ratna Ratna Rizki, Diva R. Rosa, Sandro G. V. Ruhul Maghfirah Sandro G. V. Rosa Sarong, Murniana Siregar, Indri Hastuti Subbaram, Kannan Teuku F. Duta Uwe Wollina Vivi Mardina Wollina, Uwe Yahya, Mustanir Yogesh Acharya Ziad Abdeen